☆34Jun 10, 2025Updated 9 months ago
Alternatives and similar repositories for FEP-on-GPU-Workflow
Users that are interested in FEP-on-GPU-Workflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Jul 5, 2024Updated last year
- Python Modeling Interface☆14Dec 18, 2025Updated 3 months ago
- ESMDynamic repo☆22Feb 25, 2026Updated last month
- ☆14May 15, 2024Updated last year
- Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching☆10Sep 17, 2025Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Analysis and design of protein-protein or protein-peptide interactions based on atlas database.☆15Sep 27, 2022Updated 3 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- A tool for 2D protein visualization aimed at improving the comparability of protein structures through standardized 2D visualizations.☆21Mar 13, 2026Updated 2 weeks ago
- ☆12Mar 21, 2021Updated 5 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 7 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Mar 14, 2026Updated last week
- No description yet.☆17Aug 8, 2024Updated last year
- ☆28Feb 27, 2026Updated last month
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Jan 22, 2024Updated 2 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- A RL framework for Crystal Structure Generation using GRPO☆41Feb 8, 2026Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Nov 5, 2025Updated 4 months ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆61Jan 30, 2026Updated last month
- Datagrok repository for ADMET property evaluation☆29Feb 21, 2025Updated last year
- [Nature Machine Intelligence] ImmunoStruct enables multimodal deep learning for immunogenicity prediction☆43Mar 5, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Dec 24, 2025Updated 3 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Jun 23, 2022Updated 3 years ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Lightweight induced fit docking☆21May 22, 2023Updated 2 years ago
- Finding patch of conserved amino acid sites in 3D structure☆13Apr 13, 2025Updated 11 months ago
- Gromacs topology template generator☆15Jul 15, 2021Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 17, 2026Updated last week
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆89Oct 6, 2025Updated 5 months ago
- ☆31Aug 28, 2025Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- MMTSB Tool Set☆33Jan 26, 2026Updated 2 months ago
- Language models for drug discovery using torchrl☆116Sep 16, 2025Updated 6 months ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Sep 17, 2025Updated 6 months ago
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- Code for deep learning guided design of dynamic proteins☆32Jul 16, 2024Updated last year
- C++/Python Library for Systematic Chemical Space Exploration☆25Dec 21, 2021Updated 4 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆30Oct 22, 2025Updated 5 months ago